2-(1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 782815
• 分子式: C19H35N3O4S
• 平均质量: 401.5639
• 单一同位素质量: 401.23482762
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1C(CCO)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCCCC1CCO
• InChI: InChI=1S/C19H35N3O4S/c1-16(2)8-13-27(24,25)19-20-14-18(22(19)10-12-26-3)15-21-9-5-4-6-17(21)7-11-23/h14,16-17,23H,4-13,15H2,1-3H3
• InChIKey: ZOVWULWBOGTXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}piperidin-2-yl)ethanol
• 别名: 2-[1-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0539651
• LogD (pH = 7.4): 1.4521333
• Log P: 1.460531
• 摩尔折射率: 108.1592 cm^3
• 极化性: 42.81587 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -1.86
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9